[4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate

C36H46N2O7 — CID 54220199

IUPAC[4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2cnc(C(=O)Oc3ccc(C(=O)O[C@H](C)CC(=O)OCC)cc3)cn2)cc1
InChIInChI=1S/C36H46N2O7/c1-4-6-7-8-9-10-11-12-13-14-23-43-30-19-15-28(16-20-30)32-25-38-33(26-37-32)36(41)45-31-21-17-29(18-22-31)35(40)44-27(3)24-34(39)42-5-2/h15-22,25-27H,4-14,23-24H2,1-3H3/t27-/m1/s1
InChIKeyQCARWBSJTFPWJN-HHHXNRCGSA-N
MW618.77 g/mol
LogP8.16
Rot. Bonds20

About [4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate

[4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate (PubChem CID 54220199) has the molecular formula C36H46N2O7 and a molecular weight of 618.77 g/mol. Its IUPAC name is [4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name[4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
PubChem CID54220199
Molecular FormulaC36H46N2O7
Molecular Weight618.77 g/mol
Exact Mass618.33
IUPAC Name[4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2cnc(C(=O)Oc3ccc(C(=O)O[C@H](C)CC(=O)OCC)cc3)cn2)cc1
InChIInChI=1S/C36H46N2O7/c1-4-6-7-8-9-10-11-12-13-14-23-43-30-19-15-28(16-20-30)32-25-38-33(26-37-32)36(41)45-31-21-17-29(18-22-31)35(40)44-27(3)24-34(39)42-5-2/h15-22,25-27H,4-14,23-24H2,1-3H3/t27-/m1/s1
InChIKeyQCARWBSJTFPWJN-HHHXNRCGSA-N
XLogP8.16
TPSA113.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
CID 15919171
(4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate
CID 19859311
(4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate
CID 19859773
[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate
CID 54378245
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
(4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate
CID 19859590
(4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate
CID 19859102
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate?
The IUPAC name of [4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate (CID 54220199) is [4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate.
What is the SMILES notation for [4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate?
The canonical SMILES for [4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate is CCCCCCCCCCCCOc1ccc(-c2cnc(C(=O)Oc3ccc(C(=O)O[C@H](C)CC(=O)OCC)cc3)cn2)cc1.
What is the InChIKey of [4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate?
The InChIKey is QCARWBSJTFPWJN-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H46N2O7/c1-4-6-7-8-9-10-11-12-13-14-23-43-30-19-15-28(16-20-30)32-25-38-33(26-37-32)36(41)45-31-21-17-29(18-22-31)35(40)44-27(3)24-34(39)42-5-2/h15-22,25-27H,4-14,23-24H2,1-3H3/t27-/m1/s1.
What are the key properties of [4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate?
[4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate has a molecular weight of 618.77 g/mol, XLogP of 8.16, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate is sourced from PubChem (CID 54220199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).